USER MOD reduce.3.24.130724 H: found=0, std=0, add=58, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 58 hydrogens (28 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 8 DGN C :(NH2R) USER MOD NoAdj-H: A 5 DPR H : A 5 DPR N : A 4 THR C :(H bumps) USER MOD NoAdj-H: A 6 DAR H2 : A 6 DAR N : A 5 DPR C :(H bumps) USER MOD NoAdj-H: A 8 DGN H2 : A 8 DGN N : A 7 GLN C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ 137:sc= 0.495 (180deg=-0.163) USER MOD Single : A 4 THR OG1 : rot 68:sc= 1.2 USER MOD Single : A 7 GLN : amide:sc= 1.21 K(o=1.2,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 36.590 20.690 23.160 1.00 0.00 N ATOM 2 CA ASP A 1 36.050 21.780 23.950 1.00 0.00 C ATOM 3 C ASP A 1 35.870 23.050 23.150 1.00 0.00 C ATOM 4 O ASP A 1 35.040 23.840 23.600 1.00 0.00 O ATOM 5 CB ASP A 1 36.960 21.980 25.170 1.00 0.00 C ATOM 6 CG ASP A 1 37.320 20.740 25.980 1.00 0.00 C ATOM 7 OD1 ASP A 1 38.120 19.950 25.430 1.00 0.00 O ATOM 8 OD2 ASP A 1 37.000 20.560 27.180 1.00 0.00 O1- ATOM 0 H3 ASP A 1 37.320 20.192 23.709 1.00 0.00 H new ATOM 0 HA ASP A 1 35.045 21.520 24.282 1.00 0.00 H new ATOM 0 HB2 ASP A 1 37.887 22.441 24.829 1.00 0.00 H new ATOM 0 HB3 ASP A 1 36.477 22.692 25.839 1.00 0.00 H new ATOM 13 N ASP A 2 36.570 23.210 22.020 1.00 0.00 N ATOM 14 CA ASP A 2 36.250 24.120 20.940 1.00 0.00 C ATOM 15 C ASP A 2 35.220 23.490 20.020 1.00 0.00 C ATOM 16 O ASP A 2 35.410 22.370 19.570 1.00 0.00 O ATOM 17 CB ASP A 2 37.530 24.410 20.160 1.00 0.00 C ATOM 18 CG ASP A 2 37.430 25.550 19.160 1.00 0.00 C ATOM 19 OD1 ASP A 2 36.400 26.220 18.970 1.00 0.00 O ATOM 20 OD2 ASP A 2 38.520 25.880 18.640 1.00 0.00 O1- ATOM 0 H ASP A 2 37.418 22.674 21.836 1.00 0.00 H new ATOM 0 HA ASP A 2 35.837 25.045 21.342 1.00 0.00 H new ATOM 0 HB2 ASP A 2 38.326 24.638 20.869 1.00 0.00 H new ATOM 0 HB3 ASP A 2 37.826 23.506 19.628 1.00 0.00 H new ATOM 25 N PRO A 3 34.140 24.250 19.760 1.00 0.00 N ATOM 26 CA PRO A 3 33.210 23.840 18.730 1.00 0.00 C ATOM 27 C PRO A 3 33.770 23.790 17.320 1.00 0.00 C ATOM 28 O PRO A 3 33.240 23.140 16.420 1.00 0.00 O ATOM 29 CB PRO A 3 31.980 24.750 18.820 1.00 0.00 C ATOM 30 CG PRO A 3 32.660 26.020 19.320 1.00 0.00 C ATOM 31 CD PRO A 3 33.690 25.500 20.320 1.00 0.00 C ATOM 0 HA PRO A 3 32.952 22.799 18.925 1.00 0.00 H new ATOM 0 HB2 PRO A 3 31.486 24.887 17.858 1.00 0.00 H new ATOM 0 HB3 PRO A 3 31.228 24.374 19.513 1.00 0.00 H new ATOM 0 HG2 PRO A 3 33.132 26.570 18.506 1.00 0.00 H new ATOM 0 HG3 PRO A 3 31.948 26.698 19.792 1.00 0.00 H new ATOM 0 HD2 PRO A 3 34.516 26.201 20.440 1.00 0.00 H new ATOM 0 HD3 PRO A 3 33.248 25.357 21.306 1.00 0.00 H new ATOM 39 N THR A 4 34.810 24.580 17.030 1.00 0.00 N ATOM 40 CA THR A 4 35.340 24.910 15.720 1.00 0.00 C ATOM 41 C THR A 4 35.860 23.610 15.110 1.00 0.00 C ATOM 42 O THR A 4 36.780 23.110 15.750 1.00 0.00 O ATOM 43 CB THR A 4 36.430 25.970 15.630 1.00 0.00 C ATOM 44 OG1 THR A 4 36.190 27.090 16.460 1.00 0.00 O ATOM 45 CG2 THR A 4 36.450 26.470 14.190 1.00 0.00 C ATOM 0 H THR A 4 35.339 25.038 17.772 1.00 0.00 H new ATOM 0 HA THR A 4 34.509 25.370 15.186 1.00 0.00 H new ATOM 0 HB THR A 4 37.367 25.515 15.951 1.00 0.00 H new ATOM 0 HG1 THR A 4 36.255 26.820 17.400 1.00 0.00 H new ATOM 0 HG21 THR A 4 37.220 27.234 14.081 1.00 0.00 H new ATOM 0 HG22 THR A 4 36.666 25.639 13.519 1.00 0.00 H new ATOM 0 HG23 THR A 4 35.478 26.896 13.939 1.00 0.00 H new HETATM 53 N DPR A 5 35.250 23.080 14.060 1.00 0.00 N HETATM 54 CA DPR A 5 35.620 21.800 13.490 1.00 0.00 C HETATM 55 CB DPR A 5 34.940 21.780 12.130 1.00 0.00 C HETATM 56 CG DPR A 5 33.690 22.650 12.260 1.00 0.00 C HETATM 57 CD DPR A 5 34.130 23.650 13.330 1.00 0.00 C HETATM 58 C DPR A 5 35.310 20.560 14.320 1.00 0.00 C HETATM 59 O DPR A 5 35.820 19.490 14.020 1.00 0.00 O HETATM 0 HG3 DPR A 5 33.431 23.140 11.321 1.00 0.00 H new HETATM 0 HG2 DPR A 5 32.818 22.073 12.570 1.00 0.00 H new HETATM 0 HD3 DPR A 5 33.305 23.866 14.009 1.00 0.00 H new HETATM 0 HD2 DPR A 5 34.419 24.595 12.870 1.00 0.00 H new HETATM 0 HB3 DPR A 5 35.604 22.168 11.358 1.00 0.00 H new HETATM 0 HB2 DPR A 5 34.677 20.762 11.842 1.00 0.00 H new HETATM 0 HA DPR A 5 36.707 21.732 13.438 1.00 0.00 H new HETATM 67 N DAR A 6 34.590 20.690 15.440 1.00 0.00 N HETATM 68 CA DAR A 6 34.390 19.550 16.310 1.00 0.00 C HETATM 69 CB DAR A 6 33.470 20.130 17.380 1.00 0.00 C HETATM 70 CG DAR A 6 33.030 18.980 18.290 1.00 0.00 C HETATM 71 CD DAR A 6 31.950 19.320 19.320 1.00 0.00 C HETATM 72 NE DAR A 6 32.370 20.370 20.250 1.00 0.00 N HETATM 73 CZ DAR A 6 31.540 21.320 20.700 1.00 0.00 C HETATM 74 NH1 DAR A 6 32.040 22.250 21.520 1.00 0.00 N1+ HETATM 75 NH2 DAR A 6 30.280 21.510 20.270 1.00 0.00 N HETATM 76 C DAR A 6 35.650 18.970 16.930 1.00 0.00 C HETATM 77 O DAR A 6 35.740 17.810 17.330 1.00 0.00 O HETATM 0 HH22 DAR A 6 29.713 22.259 20.667 1.00 0.00 H new HETATM 0 HH21 DAR A 6 29.891 20.905 19.547 1.00 0.00 H new HETATM 0 HH12 DAR A 6 31.437 22.988 21.882 1.00 0.00 H new HETATM 0 HH11 DAR A 6 33.025 22.221 21.784 1.00 0.00 H new HETATM 0 HG3 DAR A 6 32.665 18.166 17.664 1.00 0.00 H new HETATM 0 HG2 DAR A 6 33.906 18.606 18.820 1.00 0.00 H new HETATM 0 HE DAR A 6 33.339 20.378 20.570 1.00 0.00 H new HETATM 0 HD3 DAR A 6 31.046 19.639 18.801 1.00 0.00 H new HETATM 0 HD2 DAR A 6 31.694 18.422 19.883 1.00 0.00 H new HETATM 0 HB3 DAR A 6 33.989 20.896 17.956 1.00 0.00 H new HETATM 0 HB2 DAR A 6 32.604 20.608 16.922 1.00 0.00 H new HETATM 0 HA DAR A 6 33.995 18.697 15.758 1.00 0.00 H new HETATM 0 H DAR A 6 34.142 21.581 15.655 1.00 0.00 H new ATOM 91 N GLN A 7 36.580 19.870 17.260 1.00 0.00 N ATOM 92 CA GLN A 7 37.830 19.470 17.860 1.00 0.00 C ATOM 93 C GLN A 7 37.600 18.910 19.260 1.00 0.00 C ATOM 94 O GLN A 7 38.430 18.110 19.690 1.00 0.00 O ATOM 95 CB GLN A 7 38.780 20.670 17.900 1.00 0.00 C ATOM 96 CG GLN A 7 39.450 21.020 16.580 1.00 0.00 C ATOM 97 CD GLN A 7 40.160 22.360 16.700 1.00 0.00 C ATOM 98 OE1 GLN A 7 41.300 22.440 17.150 1.00 0.00 O ATOM 99 NE2 GLN A 7 39.400 23.430 16.440 1.00 0.00 N ATOM 0 H GLN A 7 36.480 20.875 17.117 1.00 0.00 H new ATOM 0 HA GLN A 7 38.281 18.681 17.259 1.00 0.00 H new ATOM 0 HB2 GLN A 7 38.223 21.541 18.247 1.00 0.00 H new ATOM 0 HB3 GLN A 7 39.556 20.472 18.640 1.00 0.00 H new ATOM 0 HG2 GLN A 7 40.164 20.243 16.307 1.00 0.00 H new ATOM 0 HG3 GLN A 7 38.706 21.063 15.784 1.00 0.00 H new ATOM 0 HE21 GLN A 7 38.459 23.308 16.066 1.00 0.00 H new ATOM 0 HE22 GLN A 7 39.762 24.367 16.615 1.00 0.00 H new HETATM 108 N DGN A 8 36.640 19.370 20.080 1.00 0.00 N HETATM 109 CA DGN A 8 36.430 18.950 21.450 1.00 0.00 C HETATM 110 C DGN A 8 35.830 20.100 22.240 1.00 0.00 C HETATM 111 O DGN A 8 34.650 20.400 22.110 1.00 0.00 O HETATM 112 CB DGN A 8 35.510 17.730 21.470 1.00 0.00 C HETATM 113 CG DGN A 8 35.070 17.200 22.830 1.00 0.00 C HETATM 114 CD DGN A 8 33.760 17.830 23.300 1.00 0.00 C HETATM 115 OE1 DGN A 8 33.680 18.320 24.420 1.00 0.00 O HETATM 116 NE2 DGN A 8 32.710 17.720 22.480 1.00 0.00 N HETATM 0 HE22 DGN A 8 31.811 18.123 22.745 1.00 0.00 H new HETATM 0 HE21 DGN A 8 32.808 17.233 21.589 1.00 0.00 H new HETATM 0 HG3 DGN A 8 34.951 16.118 22.775 1.00 0.00 H new HETATM 0 HG2 DGN A 8 35.850 17.398 23.565 1.00 0.00 H new HETATM 0 HB3 DGN A 8 34.614 17.975 20.899 1.00 0.00 H new HETATM 0 HB2 DGN A 8 36.013 16.921 20.941 1.00 0.00 H new HETATM 0 HA DGN A 8 37.379 18.673 21.910 1.00 0.00 H new HETATM 0 H DGN A 8 36.389 20.316 19.792 1.00 0.00 H new TER 125 DGN A 8